(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

C11H12FN3O6 — CID 70674778

IUPAC(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H12FN3O6/c1-10(20)7(17)6(3-16)21-11(10,4-13)15-2-5(12)8(18)14-9(15)19/h2,6-7,16-17,20H,3H2,1H3,(H,14,18,19)/t6-,7-,10-,11-/m1/s1
InChIKeyNVCAEBUJBGWGOL-JJHYMCDRSA-N
MW301.23 g/mol
LogP-2.64
Rot. Bonds2

About (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile

(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (PubChem CID 70674778) has the molecular formula C11H12FN3O6 and a molecular weight of 301.23 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
PubChem CID70674778
Molecular FormulaC11H12FN3O6
Molecular Weight301.23 g/mol
Exact Mass301.07
IUPAC Name(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C11H12FN3O6/c1-10(20)7(17)6(3-16)21-11(10,4-13)15-2-5(12)8(18)14-9(15)19/h2,6-7,16-17,20H,3H2,1H3,(H,14,18,19)/t6-,7-,10-,11-/m1/s1
InChIKeyNVCAEBUJBGWGOL-JJHYMCDRSA-N
XLogP-2.64
TPSA148.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 5-2.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
(2R,3R,4S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677764
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(3-methylbuta-1,2-dienyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555532
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
1-[(2S,3R,4S,5R)-2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 142657549
1-[(4R,6R,6aS)-2,2-diethyl-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 118444761

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile (CID 70674778) is (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#N)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
The InChIKey is NVCAEBUJBGWGOL-JJHYMCDRSA-N. The full InChI is InChI=1S/C11H12FN3O6/c1-10(20)7(17)6(3-16)21-11(10,4-13)15-2-5(12)8(18)14-9(15)19/h2,6-7,16-17,20H,3H2,1H3,(H,14,18,19)/t6-,7-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile?
(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile has a molecular weight of 301.23 g/mol, XLogP of -2.64, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile is sourced from PubChem (CID 70674778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).